Materials Data on Mg3BH2O5F by Materials Project

Abstract

Mg3BH2O5F crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of Mg–O bond distances ranging from 2.08–2.16 Å. In the second Mg2+ site, Mg2+ is bonded to four O2- and two equivalent F1- atoms to form MgO4F2 octahedra that share corners with four MgO5F octahedra and edges with four MgO4F2 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are one shorter (2.05 Å) and three longer (2.13 Å) Mg–O bond lengths. Both Mg–F bond lengths are 2.07 Å. In the third Mg2+ site, Mg2+ is bonded to four O2- and two equivalent F1- atoms to form MgO4F2 octahedra that share corners with four MgO5F octahedra and edges with four MgO4F2 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Mg–O bond distances ranging from 2.00–2.14 Å. Both Mg–F bond lengths are 2.07 Å. In the fourth Mg2+ site, Mg2+ is bonded to five O2- and one F1- atom to form MgO5F octahedra that share corners with four MgO4F2 octahedra and edges with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Mg–O bond distances ranging from 2.09–2.16 Å. The Mg–F bond length is 2.02 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra and edges with four MgO4F2 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Mg–O bond distances ranging from 2.04–2.16 Å. In the sixth Mg2+ site, Mg2+ is bonded to five O2- and one F1- atom to form MgO5F octahedra that share corners with four MgO6 octahedra and edges with four MgO4F2 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Mg–O bond distances ranging from 2.09–2.14 Å. The Mg–F bond length is 2.03 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.40 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Mg2+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Mg2+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Mg2+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Mg2+ and one H1+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mg2+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mg2+ atoms.